From 954a33d07f20986a62549f0b8abe719d71dff103 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 26 Oct 2021 11:42:50 +0200 Subject: [PATCH] fix bug --- input/dft | 4 ++-- mol/aza-naphthalene.xyz | 4 ++-- mol/benzoquinone.xyz | 4 ++-- src/eDFT/unrestricted_hybrid_exchange_potential.f90 | 8 ++++---- 4 files changed, 10 insertions(+), 10 deletions(-) diff --git a/input/dft b/input/dft index 00e6098..5184eb7 100644 --- a/input/dft +++ b/input/dft @@ -6,14 +6,14 @@ # GGA = 2: B88,G96,PBE # MGGA = 3: # Hybrid = 4: HF,B3LYP,PBE - 1 S51 + 4 B3LYP # correlation rung: # Hartree = 0: H # LDA = 1: PW92,VWN3,VWN5,eVWN5 # GGA = 2: LYP,PBE # MGGA = 3: # Hybrid = 4: HF,B3LYP,PBE - 1 VWN5 + 4 B3LYP # quadrature grid SG-n 0 # Number of states in ensemble (nEns) diff --git a/mol/aza-naphthalene.xyz b/mol/aza-naphthalene.xyz index 1dfac7f..a09c96f 100644 --- a/mol/aza-naphthalene.xyz +++ b/mol/aza-naphthalene.xyz @@ -1,5 +1,5 @@ 14 -Aza-naphthalene,^1A_g,CC3/cc-pVTZ + C 0.00000000 0.70770032 0.00000000 C 0.00000000 -0.70770032 0.00000000 C 2.25666080 0.70974464 0.00000000 @@ -13,4 +13,4 @@ N -1.15520116 -1.42251481 0.00000000 H 3.19442032 1.24604053 0.00000000 H -3.19442032 1.24604053 0.00000000 H 3.19442032 -1.24604053 0.00000000 -H -3.19442032 -1.24604053 0.00000000 \ No newline at end of file +H -3.19442032 -1.24604053 0.00000000 diff --git a/mol/benzoquinone.xyz b/mol/benzoquinone.xyz index 7bd7658..7238dba 100644 --- a/mol/benzoquinone.xyz +++ b/mol/benzoquinone.xyz @@ -1,5 +1,5 @@ 12 -Benzoquinone,^1A_g,CC3,aug-cc-pVTZ + C 1.43654376 0.00000000 0.00000000 C -1.43654376 0.00000000 0.00000000 C 0.67018012 1.26325165 0.00000000 @@ -11,4 +11,4 @@ O -2.65968513 0.00000000 0.00000000 H 1.25530716 2.17131386 0.00000000 H 1.25530716 -2.17131386 0.00000000 H -1.25530716 2.17131386 0.00000000 -H -1.25530716 -2.17131386 0.00000000 \ No newline at end of file +H -1.25530716 -2.17131386 0.00000000 diff --git a/src/eDFT/unrestricted_hybrid_exchange_potential.f90 b/src/eDFT/unrestricted_hybrid_exchange_potential.f90 index 97dc1fc..5a495cb 100644 --- a/src/eDFT/unrestricted_hybrid_exchange_potential.f90 +++ b/src/eDFT/unrestricted_hybrid_exchange_potential.f90 @@ -50,9 +50,9 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC a0 = 0.20d0 aX = 0.72d0 - call unrestricted_lda_exchange_potential('S51 ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, & + call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, & nBas,AO,rho,FxLDA,Cx_choice) - call unrestricted_gga_exchange_potential('B88 ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) + call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = FxLDA(:,:) & @@ -63,7 +63,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC allocate(FxGGA(nBas,nBas)) - call unrestricted_gga_exchange_potential('B88 ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) + call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:) @@ -72,7 +72,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC allocate(FxGGA(nBas,nBas)) - call unrestricted_gga_exchange_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) + call unrestricted_gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:)